2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 432384
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(=O)N(C)C)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-17(22-19(27-13)15-10-14(20)4-5-16(15)21)11-24-6-8-25(9-7-24)12-18(26)23(2)3/h4-5,10H,6-9,11-12H2,1-3H3
• InChIKey: ZHOCNJKFUUZYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15635397
• LogD (pH = 7.4): 1.3283188
• Log P: 1.4132537
• 摩尔折射率: 109.2223 cm^3
• 极化性: 37.83615 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -0.86
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5